| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 7 | Yes |
Popular Name: pentane-1,5-diamine pentane-1,5-diamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 10029-04-6 , 1476-39-7 , 462-94-2 , [1476-39-7]
1,5-DiaMinopentane Dihydrochloride
1,5-Diaminopentane; 1,5-Pentanediamine; 462-94-2; C01672; Cadaverine; Pentamethylenediamine
1,5-pentamethylenediamine; DAPE
cadaverine; pentane-1,5-diaminium
CHEBI:44370; CHEBI:3288; CHEBI:13928; CHEBI:22974
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -1.03 | -0.77 | -93.66 | 6 | 2 | 2 | 55 | 104.197 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 14-16° | Oakwood Chemical |
| BP [°C] | 178 - 180 | Acros Organics |
| Boiling_Point | 178-180? | Alfa-Aesar |
| Boiling_Point | 178-180° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 8.91e+01 g/l | DrugBank-experimental |
| Mp [°C] | 9 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Melting_Point | 9? | Alfa-Aesar |
| Melting_Point | 9° | Alfa-Aesar |
| UniProt Database Links | AAXC_CHLPN; DAPE1_ALTMD; DAPE1_RUEST; DAPE1_SHELP; DAPE2_ALTMD; DAPE2_RUEST; DAPE2_SHELP; DAPE_ACIAC; DAPE_ACIAD; DAPE_ACIB3; DAPE_ACIB5; DAPE_ACIBC; DAPE_ACIBS; DAPE_ACIBT; DAPE_ACIBY; DAPE_ACICJ; DAPE_ACIET; DAPE_ACIF2; DAPE_ACIF5; DAPE_ACISJ; DAPE_ACTP | ChEBI |
| UniProt Database Links | AAXC_CHLPN; DCLO_SELRU; DCLY_HAFAL; DCLZ_ECOLI; LDCI_ECO57; LDCI_ECOLI; LDCI_SALTI; LDCI_SALTY; NSPC_VIBCL; PAO3_ARATH; PAT_CITK8; PAT_CROS8; PAT_ECO24; PAT_ECO27; PAT_ECO45; PAT_ECO55; PAT_ECO57; PAT_ECO5E; PAT_ECO7I; PAT_ECO81; PAT_ECO8A; PAT_ECOBW; PAT | ChEBI |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP1422218; EP1754712; EP1985309; US2004097399; US2005085630; US2006094042; US2007184151; US2007265349; US2008032417; WO2005037210; WO2005121107 | ChEBI |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| S phrase | S25: Avoid contact with eyes. | Acros Organics |
| S phrase | S25: Avoid contact with eyes.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH12-3-E | Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic | Eukaryotes | 450 | 1.27 | Binding ≤ 10μM |
| CAH13-5-E | Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic | Eukaryotes | 630 | 1.24 | Binding ≤ 10μM |
| CAH14-2-E | Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic | Eukaryotes | 500 | 1.26 | Binding ≤ 10μM |
| CAH15-3-E | Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 650 | 1.24 | Binding ≤ 10μM |
| CAH3-3-E | Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic | Eukaryotes | 500 | 1.26 | Binding ≤ 10μM |
| CAH4-2-E | Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic | Eukaryotes | 52 | 1.46 | Binding ≤ 10μM |
| CAH5A-4-E | Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic | Eukaryotes | 44 | 1.47 | Binding ≤ 10μM |
| CAH5B-5-E | Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic | Eukaryotes | 540 | 1.25 | Binding ≤ 10μM |
| CAH6-3-E | Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic | Eukaryotes | 740 | 1.23 | Binding ≤ 10μM |
| CAH7-3-E | Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic | Eukaryotes | 420 | 1.28 | Binding ≤ 10μM |
| CAH9-4-E | Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic | Eukaryotes | 380 | 1.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 650 | 1.24 | Binding ≤ 1μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 500 | 1.26 | Binding ≤ 1μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 52 | 1.46 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 380 | 1.28 | Binding ≤ 1μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 44 | 1.47 | Binding ≤ 1μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 540 | 1.25 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 740 | 1.23 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 420 | 1.28 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 450 | 1.27 | Binding ≤ 1μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 630 | 1.24 | Binding ≤ 1μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 500 | 1.26 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 650 | 1.24 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 500 | 1.26 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 52 | 1.46 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 380 | 1.28 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 44 | 1.47 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 540 | 1.25 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 740 | 1.23 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 420 | 1.28 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 450 | 1.27 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 630 | 1.24 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 500 | 1.26 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.